3ARE

Ternary crystal structure of the mouse NKT TCR-CD1d-4'deoxy-alpha-galactosylceramide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-03-24
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.95376
Spacegroup name	P 21 21 21
Unit cell lengths	58.584, 86.259, 236.099
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.460 - 2.800
R-factor	0.22268
Rwork	0.220
R-free	0.27906
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3he6
RMSD bond length	0.005
RMSD bond angle	0.897
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.950
High resolution limit [Å]	2.800	8.850	2.800
Rmerge	0.195	0.062	0.887
Number of reflections	28434
<I/σ(I)>	9.7	27.2	2
Completeness [%]	93.3	98.9	91
Redundancy	7.1	6.3	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	295	20% PEG 400, 0.1M Ammonium acetate, 0.1M Bis Tris, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K